[(5S)-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 87576733

IUPAC[(5S)-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(CN2C[C@H](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)/t10-/m0/s1
InChIKeyUXIJIRJNEVPHAF-JTQLQIEISA-N
MW391.86 g/mol
LogP1.50
Rot. Bonds5

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

[(5S)-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 87576733) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is [(5S)-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[(5S)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea
PubChem CID87576733
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name[(5S)-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(CN2C[C@H](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)/t10-/m0/s1
InChIKeyUXIJIRJNEVPHAF-JTQLQIEISA-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

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

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Related Compounds

[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
1-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropan-2-ol
CID 88579415
N'-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N,N'-diethyl-N-methylethane-1,2-diamine
CID 89359975
2-[4-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]propyl]piperazin-1-yl]acetaldehyde;ethane;2-methoxy-2-methylpropane
CID 162740570
methyl 2-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
CID 75274304
2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-propan-2-yl-7H-pteridin-6-one;propane
CID 143894167
(5S)-4-chloro-7-[(4-ethyl-3,5-dimethyl-2-pyridinyl)methyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 89025572
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 90971021
6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
CID 56843312
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
CID 58278619
2-amino-4-chloro-6-(cyclopentylmethylidene)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7H-pyrido[2,3-d]pyrimidin-5-one
CID 75034193
2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(4-morpholin-4-ylbutanoyl)-7H-pteridin-6-one
CID 58278300

Frequently Asked Questions

What is the IUPAC name of [(5S)-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 [(5S)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea (CID 87576733) is [(5S)-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 [(5S)-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 [(5S)-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(CN2C[C@H](CNC(N)=O)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of [(5S)-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-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of [(5S)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylurea?
[(5S)-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 [(5S)-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 87576733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).