2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide

C22H28N6O2 — CID 57471963

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(C2=CCOCC2)c1
InChIInChI=1S/C22H28N6O2/c23-18-6-1-2-7-19(18)27-22-25-13-17(20(24)29)21(28-22)26-16-5-3-4-15(12-16)14-8-10-30-11-9-14/h3-5,8,12-13,18-19H,1-2,6-7,9-11,23H2,(H2,24,29)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyCWYCDALJWOPCKJ-RBUKOAKNSA-N
MW408.51 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57471963) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID57471963
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(C2=CCOCC2)c1
InChIInChI=1S/C22H28N6O2/c23-18-6-1-2-7-19(18)27-22-25-13-17(20(24)29)21(28-22)26-16-5-3-4-15(12-16)14-8-10-30-11-9-14/h3-5,8,12-13,18-19H,1-2,6-7,9-11,23H2,(H2,24,29)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyCWYCDALJWOPCKJ-RBUKOAKNSA-N
XLogP2.80
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide (CID 57471963) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(C2=CCOCC2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is CWYCDALJWOPCKJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28N6O2/c23-18-6-1-2-7-19(18)27-22-25-13-17(20(24)29)21(28-22)26-16-5-3-4-15(12-16)14-8-10-30-11-9-14/h3-5,8,12-13,18-19H,1-2,6-7,9-11,23H2,(H2,24,29)(H2,25,26,27,28)/t18-,19+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,6-dihydro-2H-pyran-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).