2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

C19H30F2N6O3 — CID 137379970

IUPAC2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1cnc(NCCOC(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C19H30F2N6O3/c20-18(21)30-9-8-23-19-24-11-15(17(29)26-13-2-1-7-22-10-13)16(27-19)25-12-3-5-14(28)6-4-12/h11-14,18,22,28H,1-10H2,(H,26,29)(H2,23,24,25,27)/t12?,13-,14?/m0/s1
InChIKeyZXLQTWJHSWUXLF-MOKVOYLWSA-N
MW428.48 g/mol
LogP1.32
Rot. Bonds9

About 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 137379970) has the molecular formula C19H30F2N6O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID137379970
Molecular FormulaC19H30F2N6O3
Molecular Weight428.48 g/mol
Exact Mass428.23
IUPAC Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1cnc(NCCOC(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C19H30F2N6O3/c20-18(21)30-9-8-23-19-24-11-15(17(29)26-13-2-1-7-22-10-13)16(27-19)25-12-3-5-14(28)6-4-12/h11-14,18,22,28H,1-10H2,(H,26,29)(H2,23,24,25,27)/t12?,13-,14?/m0/s1
InChIKeyZXLQTWJHSWUXLF-MOKVOYLWSA-N
XLogP1.32
TPSA120.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237369
2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
CID 156612911
4-((1R,3S)-3-hydroxycyclohexylamino)-2-(4-(2,2,2-trifluoroethoxy)cyclohexyl-amino)pyrimidine-5-carboxamide
CID 66575842
4-[(3-Hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66575924
2-(4,4-difluorocyclohexylamino)-4-((1R,3S)-3-hydroxycyclohexylamino)pyrimidine-5-carboxamide
CID 66575928
4-(Tert-butylamino)-2-((trans-4-hydroxycyclohexyl)amino)pyrimidine-5-carboxamide
CID 70982421
4-(1-Bicyclo[1.1.1]pentanylamino)-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 70982438
4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237065
4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237091
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237171
2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide
CID 71237338
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide (CID 137379970) is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide is O=C(N[C@H]1CCCNC1)c1cnc(NCCOC(F)F)nc1NC1CCC(O)CC1.
What is the InChIKey of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is ZXLQTWJHSWUXLF-MOKVOYLWSA-N. The full InChI is InChI=1S/C19H30F2N6O3/c20-18(21)30-9-8-23-19-24-11-15(17(29)26-13-2-1-7-22-10-13)16(27-19)25-12-3-5-14(28)6-4-12/h11-14,18,22,28H,1-10H2,(H,26,29)(H2,23,24,25,27)/t12?,13-,14?/m0/s1.
What are the key properties of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide?
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 1.32, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137379970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).