4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C27H32N6O2 — CID 130384318

IUPAC4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC/C=N/C=C(\C)C#Cc1c(C(=O)Nc2ccc(COC)cc2)c2c(n1C1(C)CC1)N=CN(C)C2N
InChIInChI=1S/C27H32N6O2/c1-6-29-15-18(2)7-12-21-22(26(34)31-20-10-8-19(9-11-20)16-35-5)23-24(28)32(4)17-30-25(23)33(21)27(3)13-14-27/h6,8-11,15,17,24H,13-14,16,28H2,1-5H3,(H,31,34)/b18-15+,29-6+
InChIKeyNRICENRQXGOWIQ-GIIPKVNVSA-N
MW472.59 g/mol
LogP4.30
Rot. Bonds6

About 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 130384318) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID130384318
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC/C=N/C=C(\C)C#Cc1c(C(=O)Nc2ccc(COC)cc2)c2c(n1C1(C)CC1)N=CN(C)C2N
InChIInChI=1S/C27H32N6O2/c1-6-29-15-18(2)7-12-21-22(26(34)31-20-10-8-19(9-11-20)16-35-5)23-24(28)32(4)17-30-25(23)33(21)27(3)13-14-27/h6,8-11,15,17,24H,13-14,16,28H2,1-5H3,(H,31,34)/b18-15+,29-6+
InChIKeyNRICENRQXGOWIQ-GIIPKVNVSA-N
XLogP4.30
TPSA97.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 130384318) is 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is C/C=N/C=C(\C)C#Cc1c(C(=O)Nc2ccc(COC)cc2)c2c(n1C1(C)CC1)N=CN(C)C2N.
What is the InChIKey of 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NRICENRQXGOWIQ-GIIPKVNVSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-6-29-15-18(2)7-12-21-22(26(34)31-20-10-8-19(9-11-20)16-35-5)23-24(28)32(4)17-30-25(23)33(21)27(3)13-14-27/h6,8-11,15,17,24H,13-14,16,28H2,1-5H3,(H,31,34)/b18-15+,29-6+.
What are the key properties of 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 130384318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).