N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide

C48H55FN12O5 — CID 162675670

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H55FN12O5/c49-32-9-11-33(12-10-32)52-48-54-39-28-51-42(26-36(39)45(57-48)60-20-17-31(30-62)18-21-60)55-41-15-13-34(27-50-41)59-24-22-58(23-25-59)19-4-2-1-3-8-43(63)53-38-7-5-6-35-37(38)29-61(47(35)66)40-14-16-44(64)56-46(40)65/h5-7,9-13,15,26-28,31,40,62H,1-4,8,14,16-25,29-30H2,(H,53,63)(H,50,51,55)(H,52,54,57)(H,56,64,65)
InChIKeyFFVKASNNDQLIDU-UHFFFAOYSA-N
MW899.04 g/mol
LogP5.73
Rot. Bonds16

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide (PubChem CID 162675670) has the molecular formula C48H55FN12O5 and a molecular weight of 899.04 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide
PubChem CID162675670
Molecular FormulaC48H55FN12O5
Molecular Weight899.04 g/mol
Exact Mass898.44
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H55FN12O5/c49-32-9-11-33(12-10-32)52-48-54-39-28-51-42(26-36(39)45(57-48)60-20-17-31(30-62)18-21-60)55-41-15-13-34(27-50-41)59-24-22-58(23-25-59)19-4-2-1-3-8-43(63)53-38-7-5-6-35-37(38)29-61(47(35)66)40-14-16-44(64)56-46(40)65/h5-7,9-13,15,26-28,31,40,62H,1-4,8,14,16-25,29-30H2,(H,53,63)(H,50,51,55)(H,52,54,57)(H,56,64,65)
InChIKeyFFVKASNNDQLIDU-UHFFFAOYSA-N
XLogP5.73
TPSA201.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.04
LogP ≤ 55.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide (CID 162675670) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide is O=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide?
The InChIKey is FFVKASNNDQLIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55FN12O5/c49-32-9-11-33(12-10-32)52-48-54-39-28-51-42(26-36(39)45(57-48)60-20-17-31(30-62)18-21-60)55-41-15-13-34(27-50-41)59-24-22-58(23-25-59)19-4-2-1-3-8-43(63)53-38-7-5-6-35-37(38)29-61(47(35)66)40-14-16-44(64)56-46(40)65/h5-7,9-13,15,26-28,31,40,62H,1-4,8,14,16-25,29-30H2,(H,53,63)(H,50,51,55)(H,52,54,57)(H,56,64,65).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide has a molecular weight of 899.04 g/mol, XLogP of 5.73, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanamide is sourced from PubChem (CID 162675670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).