3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

About 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769121) has the molecular formula C32H45N11O2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name	3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
PubChem CID	168769121
Molecular Formula	C32H45N11O2
Molecular Weight	615.79 g/mol
Exact Mass	615.38
IUPAC Name	3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
SMILES	Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccn[nH]3)nc2C(N)=O)ccc1N1CCN(N2CCC3(CC2)CN(C)C3)CC1
InChI	InChI=1S/C32H45N11O2/c1-22-19-24(3-4-26(22)41-13-15-43(16-14-41)42-11-8-32(9-12-42)20-40(2)21-32)36-31-28(29(33)44)37-27(25-5-10-34-39-25)30(38-31)35-23-6-17-45-18-7-23/h3-5,10,19,23H,6-9,11-18,20-21H2,1-2H3,(H2,33,44)(H,34,39)(H2,35,36,38)
InChIKey	CEGMQWJMUNIWNO-UHFFFAOYSA-N
XLogP	2.67
TPSA	143.80 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (CID 168769121) is 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccn[nH]3)nc2C(N)=O)ccc1N1CCN(N2CCC3(CC2)CN(C)C3)CC1.

What is the InChIKey of 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The InChIKey is CEGMQWJMUNIWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N11O2/c1-22-19-24(3-4-26(22)41-13-15-43(16-14-41)42-11-8-32(9-12-42)20-40(2)21-32)36-31-28(29(33)44)37-27(25-5-10-34-39-25)30(38-31)35-23-6-17-45-18-7-23/h3-5,10,19,23H,6-9,11-18,20-21H2,1-2H3,(H2,33,44)(H,34,39)(H2,35,36,38).

What are the key properties of 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 615.79 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).