[4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C21H20N6O3 — CID 90105058

IUPAC[4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(C2=CC=C2)nc2cn[nH]c12
InChIInChI=1S/C21H20N6O3/c1-29-17-11-14(21(28)27-7-9-30-10-8-27)5-6-15(17)23-20-18-16(12-22-26-18)24-19(25-20)13-3-2-4-13/h2-6,11-12H,7-10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyPDJLPMKDPOPVAO-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.53
Rot. Bonds5

About [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 90105058) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID90105058
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name[4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(C2=CC=C2)nc2cn[nH]c12
InChIInChI=1S/C21H20N6O3/c1-29-17-11-14(21(28)27-7-9-30-10-8-27)5-6-15(17)23-20-18-16(12-22-26-18)24-19(25-20)13-3-2-4-13/h2-6,11-12H,7-10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyPDJLPMKDPOPVAO-UHFFFAOYSA-N
XLogP2.53
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
[3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 118413159
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 167428529
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 90104782
[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 145138834
1-[7-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-pyridinyl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 167515294
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 140767799

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 90105058) is [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(C2=CC=C2)nc2cn[nH]c12.
What is the InChIKey of [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is PDJLPMKDPOPVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-29-17-11-14(21(28)27-7-9-30-10-8-27)5-6-15(17)23-20-18-16(12-22-26-18)24-19(25-20)13-3-2-4-13/h2-6,11-12H,7-10H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 404.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90105058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).