N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide

C39H45ClF2N14O4 — CID 175728453

IUPACN-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCOc1c(C)cnc(Cn2cc(C#CCOCCCNC(=O)C3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C39H45ClF2N14O4/c1-22-18-46-27(23(2)30(22)58-3)21-56-20-25(28-31(40)49-37(44)52-34(28)56)6-4-14-59-15-5-9-45-35(57)24-7-10-54(11-8-24)38-50-33(26-19-47-36(43)48-29(26)32(41)42)51-39(53-38)55-12-16-60-17-13-55/h18-20,24,32H,5,7-17,21H2,1-3H3,(H,45,57)(H2,43,47,48)(H2,44,49,52)
InChIKeyVOIFRTOSVAPZIO-UHFFFAOYSA-N
MW847.33 g/mol
LogP3.53
Rot. Bonds13

About N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide

N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide (PubChem CID 175728453) has the molecular formula C39H45ClF2N14O4 and a molecular weight of 847.33 g/mol. Its IUPAC name is N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide
PubChem CID175728453
Molecular FormulaC39H45ClF2N14O4
Molecular Weight847.33 g/mol
Exact Mass846.34
IUPAC NameN-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCOc1c(C)cnc(Cn2cc(C#CCOCCCNC(=O)C3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C39H45ClF2N14O4/c1-22-18-46-27(23(2)30(22)58-3)21-56-20-25(28-31(40)49-37(44)52-34(28)56)6-4-14-59-15-5-9-45-35(57)24-7-10-54(11-8-24)38-50-33(26-19-47-36(43)48-29(26)32(41)42)51-39(53-38)55-12-16-60-17-13-55/h18-20,24,32H,5,7-17,21H2,1-3H3,(H,45,57)(H2,43,47,48)(H2,44,49,52)
InChIKeyVOIFRTOSVAPZIO-UHFFFAOYSA-N
XLogP3.53
TPSA223.36 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.33
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide (CID 175728453) is N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide is COc1c(C)cnc(Cn2cc(C#CCOCCCNC(=O)C3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The InChIKey is VOIFRTOSVAPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClF2N14O4/c1-22-18-46-27(23(2)30(22)58-3)21-56-20-25(28-31(40)49-37(44)52-34(28)56)6-4-14-59-15-5-9-45-35(57)24-7-10-54(11-8-24)38-50-33(26-19-47-36(43)48-29(26)32(41)42)51-39(53-38)55-12-16-60-17-13-55/h18-20,24,32H,5,7-17,21H2,1-3H3,(H,45,57)(H2,43,47,48)(H2,44,49,52).
What are the key properties of N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide has a molecular weight of 847.33 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 175728453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).