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

C19H23ClN10 — CID 118387839

IUPACN-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine
SMILESClc1cnc(N2CCC([C@H]3C[C@@H]3CCNc3ncc(-n4cnnn4)cn3)CC2)nc1
InChIInChI=1S/C19H23ClN10/c20-15-8-24-19(25-9-15)29-5-2-13(3-6-29)17-7-14(17)1-4-21-18-22-10-16(11-23-18)30-12-26-27-28-30/h8-14,17H,1-7H2,(H,21,22,23)/t14-,17+/m0/s1
InChIKeyYFLBQEONIGMQQU-WMLDXEAASA-N
MW426.92 g/mol
LogP2.25
Rot. Bonds7

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

N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine (PubChem CID 118387839) has the molecular formula C19H23ClN10 and a molecular weight of 426.92 g/mol. Its IUPAC name is N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine
PubChem CID118387839
Molecular FormulaC19H23ClN10
Molecular Weight426.92 g/mol
Exact Mass426.18
IUPAC NameN-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine
SMILESClc1cnc(N2CCC([C@H]3C[C@@H]3CCNc3ncc(-n4cnnn4)cn3)CC2)nc1
InChIInChI=1S/C19H23ClN10/c20-15-8-24-19(25-9-15)29-5-2-13(3-6-29)17-7-14(17)1-4-21-18-22-10-16(11-23-18)30-12-26-27-28-30/h8-14,17H,1-7H2,(H,21,22,23)/t14-,17+/m0/s1
InChIKeyYFLBQEONIGMQQU-WMLDXEAASA-N
XLogP2.25
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-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-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine (CID 118387839) is N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine is Clc1cnc(N2CCC([C@H]3C[C@@H]3CCNc3ncc(-n4cnnn4)cn3)CC2)nc1.
What is the InChIKey of N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine?
The InChIKey is YFLBQEONIGMQQU-WMLDXEAASA-N. The full InChI is InChI=1S/C19H23ClN10/c20-15-8-24-19(25-9-15)29-5-2-13(3-6-29)17-7-14(17)1-4-21-18-22-10-16(11-23-18)30-12-26-27-28-30/h8-14,17H,1-7H2,(H,21,22,23)/t14-,17+/m0/s1.
What are the key properties of N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine?
N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine has a molecular weight of 426.92 g/mol, XLogP of 2.25, 7 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-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(tetrazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 118387839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).