4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C29H29FN6O3 — CID 134164210

IUPAC4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#CCCCOc3cccnc3F)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H29FN6O3/c1-29(13-14-29)36-21(7-4-3-5-16-39-22-8-6-15-32-25(22)30)23(24-26(31)33-18-34-27(24)36)28(37)35-20-11-9-19(10-12-20)17-38-2/h6,8-12,15,18H,3,5,13-14,16-17H2,1-2H3,(H,35,37)(H2,31,33,34)
InChIKeySBBQZOAFRSQZJD-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.67
Rot. Bonds9

About 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164210) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164210
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#CCCCOc3cccnc3F)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H29FN6O3/c1-29(13-14-29)36-21(7-4-3-5-16-39-22-8-6-15-32-25(22)30)23(24-26(31)33-18-34-27(24)36)28(37)35-20-11-9-19(10-12-20)17-38-2/h6,8-12,15,18H,3,5,13-14,16-17H2,1-2H3,(H,35,37)(H2,31,33,34)
InChIKeySBBQZOAFRSQZJD-UHFFFAOYSA-N
XLogP4.67
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164210) is 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#CCCCOc3cccnc3F)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is SBBQZOAFRSQZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-29(13-14-29)36-21(7-4-3-5-16-39-22-8-6-15-32-25(22)30)23(24-26(31)33-18-34-27(24)36)28(37)35-20-11-9-19(10-12-20)17-38-2/h6,8-12,15,18H,3,5,13-14,16-17H2,1-2H3,(H,35,37)(H2,31,33,34).
What are the key properties of 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[5-[(2-fluoro-3-pyridinyl)oxy]pent-1-ynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).