N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine

C21H28N10 — CID 118387881

IUPACN-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine
SMILESCCc1cnc(N2CCC([C@H]3C[C@@H]3CCNc3ncc(-n4cnnn4)cn3)CC2)nc1
InChIInChI=1S/C21H28N10/c1-2-15-10-25-21(26-11-15)30-7-4-16(5-8-30)19-9-17(19)3-6-22-20-23-12-18(13-24-20)31-14-27-28-29-31/h10-14,16-17,19H,2-9H2,1H3,(H,22,23,24)/t17-,19+/m0/s1
InChIKeyKKXGTGNPAWOPLM-PKOBYXMFSA-N
MW420.53 g/mol
LogP2.16
Rot. Bonds8

About N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine

N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine (PubChem CID 118387881) has the molecular formula C21H28N10 and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine
PubChem CID118387881
Molecular FormulaC21H28N10
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC NameN-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine
SMILESCCc1cnc(N2CCC([C@H]3C[C@@H]3CCNc3ncc(-n4cnnn4)cn3)CC2)nc1
InChIInChI=1S/C21H28N10/c1-2-15-10-25-21(26-11-15)30-7-4-16(5-8-30)19-9-17(19)3-6-22-20-23-12-18(13-24-20)31-14-27-28-29-31/h10-14,16-17,19H,2-9H2,1H3,(H,22,23,24)/t17-,19+/m0/s1
InChIKeyKKXGTGNPAWOPLM-PKOBYXMFSA-N
XLogP2.16
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine 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 N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine (CID 118387881) is N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine is CCc1cnc(N2CCC([C@H]3C[C@@H]3CCNc3ncc(-n4cnnn4)cn3)CC2)nc1.
What is the InChIKey of N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine?
The InChIKey is KKXGTGNPAWOPLM-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H28N10/c1-2-15-10-25-21(26-11-15)30-7-4-16(5-8-30)19-9-17(19)3-6-22-20-23-12-18(13-24-20)31-14-27-28-29-31/h10-14,16-17,19H,2-9H2,1H3,(H,22,23,24)/t17-,19+/m0/s1.
What are the key properties of N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine?
N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine has a molecular weight of 420.53 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 118387881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).