N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C62H66Cl2N14O4 — CID 139524145

IUPACN-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCc1[nH]c2ccccc2c1-c1nc(N[C@H]2CCC(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)C2)nc(Cc2[nH]c3ccccc3c2-c2nc(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)ncc2Cl)c1Cl
InChIInChI=1S/C62H66Cl2N14O4/c1-37-54(45-12-6-8-14-48(45)66-37)58-56(64)51(73-62(75-58)71-44-27-26-43(34-44)69-59(81)38-18-22-40(23-19-38)67-52(79)16-10-30-76(2)3)35-50-55(46-13-7-9-15-49(46)72-50)57-47(63)36-65-61(74-57)70-42-28-32-78(33-29-42)60(82)39-20-24-41(25-21-39)68-53(80)17-11-31-77(4)5/h6-25,36,42-44,66,72H,26-35H2,1-5H3,(H,67,79)(H,68,80)(H,69,81)(H,65,70,74)(H,71,73,75)/b16-10+,17-11+/t43?,44-/m0/s1
InChIKeyFAHNRPYUUAVBDP-BOCXBVHCSA-N
MW1142.21 g/mol
LogP10.36
Rot. Bonds19

About N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 139524145) has the molecular formula C62H66Cl2N14O4 and a molecular weight of 1142.21 g/mol. Its IUPAC name is N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID139524145
Molecular FormulaC62H66Cl2N14O4
Molecular Weight1142.21 g/mol
Exact Mass1140.48
IUPAC NameN-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCc1[nH]c2ccccc2c1-c1nc(N[C@H]2CCC(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)C2)nc(Cc2[nH]c3ccccc3c2-c2nc(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)ncc2Cl)c1Cl
InChIInChI=1S/C62H66Cl2N14O4/c1-37-54(45-12-6-8-14-48(45)66-37)58-56(64)51(73-62(75-58)71-44-27-26-43(34-44)69-59(81)38-18-22-40(23-19-38)67-52(79)16-10-30-76(2)3)35-50-55(46-13-7-9-15-49(46)72-50)57-47(63)36-65-61(74-57)70-42-28-32-78(33-29-42)60(82)39-20-24-41(25-21-39)68-53(80)17-11-31-77(4)5/h6-25,36,42-44,66,72H,26-35H2,1-5H3,(H,67,79)(H,68,80)(H,69,81)(H,65,70,74)(H,71,73,75)/b16-10+,17-11+/t43?,44-/m0/s1
InChIKeyFAHNRPYUUAVBDP-BOCXBVHCSA-N
XLogP10.36
TPSA221.29 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001142.21
LogP ≤ 510.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 139524145) is N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is Cc1[nH]c2ccccc2c1-c1nc(N[C@H]2CCC(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)C2)nc(Cc2[nH]c3ccccc3c2-c2nc(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)ncc2Cl)c1Cl.
What is the InChIKey of N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is FAHNRPYUUAVBDP-BOCXBVHCSA-N. The full InChI is InChI=1S/C62H66Cl2N14O4/c1-37-54(45-12-6-8-14-48(45)66-37)58-56(64)51(73-62(75-58)71-44-27-26-43(34-44)69-59(81)38-18-22-40(23-19-38)67-52(79)16-10-30-76(2)3)35-50-55(46-13-7-9-15-49(46)72-50)57-47(63)36-65-61(74-57)70-42-28-32-78(33-29-42)60(82)39-20-24-41(25-21-39)68-53(80)17-11-31-77(4)5/h6-25,36,42-44,66,72H,26-35H2,1-5H3,(H,67,79)(H,68,80)(H,69,81)(H,65,70,74)(H,71,73,75)/b16-10+,17-11+/t43?,44-/m0/s1.
What are the key properties of N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 1142.21 g/mol, XLogP of 10.36, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 139524145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).