N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide

C29H29ClN6O3 — CID 59647854

IUPACN-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3ncnc(N4CCN(C(=O)Nc5cccc(Cl)c5)CC4)c3n2)cc1OCC1CC1
InChIInChI=1S/C29H29ClN6O3/c1-38-25-10-7-20(15-26(25)39-17-19-5-6-19)23-8-9-24-27(34-23)28(32-18-31-24)35-11-13-36(14-12-35)29(37)33-22-4-2-3-21(30)16-22/h2-4,7-10,15-16,18-19H,5-6,11-14,17H2,1H3,(H,33,37)
InChIKeyDBNJHSQBDVKMNU-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.50
Rot. Bonds7

About N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 59647854) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID59647854
Molecular FormulaC29H29ClN6O3
Molecular Weight545.04 g/mol
Exact Mass544.20
IUPAC NameN-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3ncnc(N4CCN(C(=O)Nc5cccc(Cl)c5)CC4)c3n2)cc1OCC1CC1
InChIInChI=1S/C29H29ClN6O3/c1-38-25-10-7-20(15-26(25)39-17-19-5-6-19)23-8-9-24-27(34-23)28(32-18-31-24)35-11-13-36(14-12-35)29(37)33-22-4-2-3-21(30)16-22/h2-4,7-10,15-16,18-19H,5-6,11-14,17H2,1H3,(H,33,37)
InChIKeyDBNJHSQBDVKMNU-UHFFFAOYSA-N
XLogP5.50
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 59647854) is N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide is COc1ccc(-c2ccc3ncnc(N4CCN(C(=O)Nc5cccc(Cl)c5)CC4)c3n2)cc1OCC1CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is DBNJHSQBDVKMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-38-25-10-7-20(15-26(25)39-17-19-5-6-19)23-8-9-24-27(34-23)28(32-18-31-24)35-11-13-36(14-12-35)29(37)33-22-4-2-3-21(30)16-22/h2-4,7-10,15-16,18-19H,5-6,11-14,17H2,1H3,(H,33,37).
What are the key properties of N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 545.04 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 59647854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).