[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea

C17H22ClN7O2 — CID 87576735

IUPAC[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea
SMILESCOc1c(C)cnc(CN2CC(CNC(N)=O)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C17H22ClN7O2/c1-8-4-21-11(9(2)13(8)27-3)7-25-6-10(5-22-17(20)26)12-14(18)23-16(19)24-15(12)25/h4,10H,5-7H2,1-3H3,(H2,19,23,24)(H3,20,22,26)
InChIKeyUXIJIRJNEVPHAF-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.50
Rot. Bonds5

About [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea

[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea (PubChem CID 87576735) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea.

Molecular Properties

Compound Name[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea
PubChem CID87576735
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea
SMILESCOc1c(C)cnc(CN2CC(CNC(N)=O)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C17H22ClN7O2/c1-8-4-21-11(9(2)13(8)27-3)7-25-6-10(5-22-17(20)26)12-14(18)23-16(19)24-15(12)25/h4,10H,5-7H2,1-3H3,(H2,19,23,24)(H3,20,22,26)
InChIKeyUXIJIRJNEVPHAF-UHFFFAOYSA-N
XLogP1.50
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea?
The IUPAC name of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea (CID 87576735) is [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea.
What is the SMILES notation for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea?
The canonical SMILES for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea is COc1c(C)cnc(CN2CC(CNC(N)=O)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea?
The InChIKey is UXIJIRJNEVPHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-8-4-21-11(9(2)13(8)27-3)7-25-6-10(5-22-17(20)26)12-14(18)23-16(19)24-15(12)25/h4,10H,5-7H2,1-3H3,(H2,19,23,24)(H3,20,22,26).
What are the key properties of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea?
[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea has a molecular weight of 391.86 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea is sourced from PubChem (CID 87576735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).