(2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C54H66FN13O7S2 — CID 164611197

IUPAC(2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIInChI=1S/C54H66FN13O7S2/c1-31-32(2)64-65-47(31)63-48-39-25-44(77(73,74)54(4,5)6)43(26-40(39)59-30-60-48)75-24-18-34-14-20-67(21-15-34)53-57-27-37(28-58-53)51(71)66-22-16-35(17-23-66)45(62-49(70)33(3)56-7)52(72)68-19-8-9-42(68)50-61-41(29-76-50)46(69)36-10-12-38(55)13-11-36/h10-13,25-30,33-35,42,45,56H,8-9,14-24H2,1-7H3,(H,62,70)(H2,59,60,63,64,65)/t33-,42-,45-/m0/s1
InChIKeySFZONKARGQSFPV-MHMDUVPPSA-N
MW1092.34 g/mol
LogP6.90
Rot. Bonds17

About (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 164611197) has the molecular formula C54H66FN13O7S2 and a molecular weight of 1092.34 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID164611197
Molecular FormulaC54H66FN13O7S2
Molecular Weight1092.34 g/mol
Exact Mass1091.46
IUPAC Name(2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIInChI=1S/C54H66FN13O7S2/c1-31-32(2)64-65-47(31)63-48-39-25-44(77(73,74)54(4,5)6)43(26-40(39)59-30-60-48)75-24-18-34-14-20-67(21-15-34)53-57-27-37(28-58-53)51(71)66-22-16-35(17-23-66)45(62-49(70)33(3)56-7)52(72)68-19-8-9-42(68)50-61-41(29-76-50)46(69)36-10-12-38(55)13-11-36/h10-13,25-30,33-35,42,45,56H,8-9,14-24H2,1-7H3,(H,62,70)(H2,59,60,63,64,65)/t33-,42-,45-/m0/s1
InChIKeySFZONKARGQSFPV-MHMDUVPPSA-N
XLogP6.90
TPSA250.59 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.34
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 164611197) is (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1.
What is the InChIKey of (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is SFZONKARGQSFPV-MHMDUVPPSA-N. The full InChI is InChI=1S/C54H66FN13O7S2/c1-31-32(2)64-65-47(31)63-48-39-25-44(77(73,74)54(4,5)6)43(26-40(39)59-30-60-48)75-24-18-34-14-20-67(21-15-34)53-57-27-37(28-58-53)51(71)66-22-16-35(17-23-66)45(62-49(70)33(3)56-7)52(72)68-19-8-9-42(68)50-61-41(29-76-50)46(69)36-10-12-38(55)13-11-36/h10-13,25-30,33-35,42,45,56H,8-9,14-24H2,1-7H3,(H,62,70)(H2,59,60,63,64,65)/t33-,42-,45-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1092.34 g/mol, XLogP of 6.90, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 164611197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).