2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide

C20H32F2N6O3 — CID 137379979

IUPAC2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NC2CCNCC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H32F2N6O3/c1-12(11-31-19(21)22)25-20-24-10-16(18(30)27-14-6-8-23-9-7-14)17(28-20)26-13-2-4-15(29)5-3-13/h10,12-15,19,23,29H,2-9,11H2,1H3,(H,27,30)(H2,24,25,26,28)/t12-,13?,15?/m0/s1
InChIKeySRWQGVULLLOGKB-OPFPJEHXSA-N
MW442.51 g/mol
LogP1.71
Rot. Bonds9

About 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide (PubChem CID 137379979) has the molecular formula C20H32F2N6O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide
PubChem CID137379979
Molecular FormulaC20H32F2N6O3
Molecular Weight442.51 g/mol
Exact Mass442.25
IUPAC Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NC2CCNCC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H32F2N6O3/c1-12(11-31-19(21)22)25-20-24-10-16(18(30)27-14-6-8-23-9-7-14)17(28-20)26-13-2-4-15(29)5-3-13/h10,12-15,19,23,29H,2-9,11H2,1H3,(H,27,30)(H2,24,25,26,28)/t12-,13?,15?/m0/s1
InChIKeySRWQGVULLLOGKB-OPFPJEHXSA-N
XLogP1.71
TPSA120.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide (CID 137379979) is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide is C[C@@H](COC(F)F)Nc1ncc(C(=O)NC2CCNCC2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The InChIKey is SRWQGVULLLOGKB-OPFPJEHXSA-N. The full InChI is InChI=1S/C20H32F2N6O3/c1-12(11-31-19(21)22)25-20-24-10-16(18(30)27-14-6-8-23-9-7-14)17(28-20)26-13-2-4-15(29)5-3-13/h10,12-15,19,23,29H,2-9,11H2,1H3,(H,27,30)(H2,24,25,26,28)/t12-,13?,15?/m0/s1.
What are the key properties of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 1.71, 9 rotatable bonds, 5 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)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 137379979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).