N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine

C29H34N8O2 — CID 142395653

IUPACN-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine
SMILESCOCCN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCOC5)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C29H34N8O2/c1-38-18-16-35-12-14-36(15-13-35)24-6-4-23(5-7-24)32-29-31-11-8-27(33-29)26-20-37(25-9-17-39-21-25)34-28(26)22-3-2-10-30-19-22/h2-8,10-11,19-20,25H,9,12-18,21H2,1H3,(H,31,32,33)
InChIKeyGTNJYNMCDQMQRO-UHFFFAOYSA-N
MW526.65 g/mol
LogP3.88
Rot. Bonds9

About N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine (PubChem CID 142395653) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine
PubChem CID142395653
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC NameN-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine
SMILESCOCCN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCOC5)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C29H34N8O2/c1-38-18-16-35-12-14-36(15-13-35)24-6-4-23(5-7-24)32-29-31-11-8-27(33-29)26-20-37(25-9-17-39-21-25)34-28(26)22-3-2-10-30-19-22/h2-8,10-11,19-20,25H,9,12-18,21H2,1H3,(H,31,32,33)
InChIKeyGTNJYNMCDQMQRO-UHFFFAOYSA-N
XLogP3.88
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine (CID 142395653) is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine is COCCN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCOC5)nc4-c4cccnc4)n3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is GTNJYNMCDQMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-38-18-16-35-12-14-36(15-13-35)24-6-4-23(5-7-24)32-29-31-11-8-27(33-29)26-20-37(25-9-17-39-21-25)34-28(26)22-3-2-10-30-19-22/h2-8,10-11,19-20,25H,9,12-18,21H2,1H3,(H,31,32,33).
What are the key properties of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine?
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 526.65 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[1-(oxolan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 142395653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).