2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide

C23H32F2N6O4 — CID 137399665

IUPAC2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CC[C@H](NC(=O)c2cnc(N[C@@H](C)COC(F)F)nc2/N=C/C2CCC(O)CC2)C1
InChIInChI=1S/C23H32F2N6O4/c1-3-19(33)31-9-8-16(12-31)29-21(34)18-11-27-23(28-14(2)13-35-22(24)25)30-20(18)26-10-15-4-6-17(32)7-5-15/h3,10-11,14-17,22,32H,1,4-9,12-13H2,2H3,(H,29,34)(H,27,28,30)/b26-10+/t14-,15?,16-,17?/m0/s1
InChIKeyDPYDXBQHCPGVQJ-MJQFEYIKSA-N
MW494.54 g/mol
LogP2.29
Rot. Bonds10

About 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 137399665) has the molecular formula C23H32F2N6O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID137399665
Molecular FormulaC23H32F2N6O4
Molecular Weight494.54 g/mol
Exact Mass494.25
IUPAC Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CC[C@H](NC(=O)c2cnc(N[C@@H](C)COC(F)F)nc2/N=C/C2CCC(O)CC2)C1
InChIInChI=1S/C23H32F2N6O4/c1-3-19(33)31-9-8-16(12-31)29-21(34)18-11-27-23(28-14(2)13-35-22(24)25)30-20(18)26-10-15-4-6-17(32)7-5-15/h3,10-11,14-17,22,32H,1,4-9,12-13H2,2H3,(H,29,34)(H,27,28,30)/b26-10+/t14-,15?,16-,17?/m0/s1
InChIKeyDPYDXBQHCPGVQJ-MJQFEYIKSA-N
XLogP2.29
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399075
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
CID 137399567
tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142512727
2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399562
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
CID 137399625
2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399131
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 137399120
4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 137399067
4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 137379954
N-propan-2-yl-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116109
methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
CID 137379965
2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
CID 123879476

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 137399665) is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide is C=CC(=O)N1CC[C@H](NC(=O)c2cnc(N[C@@H](C)COC(F)F)nc2/N=C/C2CCC(O)CC2)C1.
What is the InChIKey of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is DPYDXBQHCPGVQJ-MJQFEYIKSA-N. The full InChI is InChI=1S/C23H32F2N6O4/c1-3-19(33)31-9-8-16(12-31)29-21(34)18-11-27-23(28-14(2)13-35-22(24)25)30-20(18)26-10-15-4-6-17(32)7-5-15/h3,10-11,14-17,22,32H,1,4-9,12-13H2,2H3,(H,29,34)(H,27,28,30)/b26-10+/t14-,15?,16-,17?/m0/s1.
What are the key properties of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).