N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide

C27H40N10O2 — CID 166460178

IUPACN-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCOCCCNC(=O)N1CCN(c2cc(N3CCCC3)nc(Nc3cc4c(cn3)cnn4C(C)C)n2)CC1
InChIInChI=1S/C27H40N10O2/c1-4-39-15-7-8-28-27(38)36-13-11-35(12-14-36)25-17-24(34-9-5-6-10-34)32-26(33-25)31-23-16-22-21(18-29-23)19-30-37(22)20(2)3/h16-20H,4-15H2,1-3H3,(H,28,38)(H,29,31,32,33)
InChIKeyZQDQPFWNCWUMTE-UHFFFAOYSA-N
MW536.69 g/mol
LogP3.40
Rot. Bonds10

About N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide

N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 166460178) has the molecular formula C27H40N10O2 and a molecular weight of 536.69 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID166460178
Molecular FormulaC27H40N10O2
Molecular Weight536.69 g/mol
Exact Mass536.33
IUPAC NameN-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCOCCCNC(=O)N1CCN(c2cc(N3CCCC3)nc(Nc3cc4c(cn3)cnn4C(C)C)n2)CC1
InChIInChI=1S/C27H40N10O2/c1-4-39-15-7-8-28-27(38)36-13-11-35(12-14-36)25-17-24(34-9-5-6-10-34)32-26(33-25)31-23-16-22-21(18-29-23)19-30-37(22)20(2)3/h16-20H,4-15H2,1-3H3,(H,28,38)(H,29,31,32,33)
InChIKeyZQDQPFWNCWUMTE-UHFFFAOYSA-N
XLogP3.40
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide (CID 166460178) is N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide is CCOCCCNC(=O)N1CCN(c2cc(N3CCCC3)nc(Nc3cc4c(cn3)cnn4C(C)C)n2)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ZQDQPFWNCWUMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N10O2/c1-4-39-15-7-8-28-27(38)36-13-11-35(12-14-36)25-17-24(34-9-5-6-10-34)32-26(33-25)31-23-16-22-21(18-29-23)19-30-37(22)20(2)3/h16-20H,4-15H2,1-3H3,(H,28,38)(H,29,31,32,33).
What are the key properties of N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 536.69 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166460178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).