[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid

C22H24N8O3 — CID 126483642

IUPAC[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
SMILESC=CC(=O)Nc1cccc(N(C(=O)O)c2ccnc(Nc3cnn(C4CCN(C)C4)c3)n2)c1
InChIInChI=1S/C22H24N8O3/c1-3-20(31)25-15-5-4-6-17(11-15)30(22(32)33)19-7-9-23-21(27-19)26-16-12-24-29(13-16)18-8-10-28(2)14-18/h3-7,9,11-13,18H,1,8,10,14H2,2H3,(H,25,31)(H,32,33)(H,23,26,27)
InChIKeyVVOPLNHBPFNXAM-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.23
Rot. Bonds7

About [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid

[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid (PubChem CID 126483642) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
PubChem CID126483642
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
SMILESC=CC(=O)Nc1cccc(N(C(=O)O)c2ccnc(Nc3cnn(C4CCN(C)C4)c3)n2)c1
InChIInChI=1S/C22H24N8O3/c1-3-20(31)25-15-5-4-6-17(11-15)30(22(32)33)19-7-9-23-21(27-19)26-16-12-24-29(13-16)18-8-10-28(2)14-18/h3-7,9,11-13,18H,1,8,10,14H2,2H3,(H,25,31)(H,32,33)(H,23,26,27)
InChIKeyVVOPLNHBPFNXAM-UHFFFAOYSA-N
XLogP3.23
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
CID 126496672
(2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid
CID 126483632
N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170777290
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
N-[3-[5-methyl-2-[[3-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 86303860
[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
CID 126496603
8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232776
2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinazolin-8-ol
CID 169158124
N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119
N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 129318031
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 150067603

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid?
The IUPAC name of [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid (CID 126483642) is [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid.
What is the SMILES notation for [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid?
The canonical SMILES for [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid is C=CC(=O)Nc1cccc(N(C(=O)O)c2ccnc(Nc3cnn(C4CCN(C)C4)c3)n2)c1.
What is the InChIKey of [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid?
The InChIKey is VVOPLNHBPFNXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-3-20(31)25-15-5-4-6-17(11-15)30(22(32)33)19-7-9-23-21(27-19)26-16-12-24-29(13-16)18-8-10-28(2)14-18/h3-7,9,11-13,18H,1,8,10,14H2,2H3,(H,25,31)(H,32,33)(H,23,26,27).
What are the key properties of [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid?
[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid has a molecular weight of 448.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid is sourced from PubChem (CID 126483642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).