4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C22H28N6O — CID 91755098

IUPAC4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccncc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIInChI=1S/C22H28N6O/c1-13-6-8-25-10-15(13)14-9-17-19(16(20(23)29)11-26-28(17)12-14)27-18-5-7-22(4,24)21(18,2)3/h6,8-12,18,27H,5,7,24H2,1-4H3,(H2,23,29)/t18-,22+/m1/s1
InChIKeyPNXMWOHTAXWIEX-GCJKJVERSA-N
MW392.51 g/mol
LogP3.12
Rot. Bonds4

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91755098) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91755098
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccncc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIInChI=1S/C22H28N6O/c1-13-6-8-25-10-15(13)14-9-17-19(16(20(23)29)11-26-28(17)12-14)27-18-5-7-22(4,24)21(18,2)3/h6,8-12,18,27H,5,7,24H2,1-4H3,(H2,23,29)/t18-,22+/m1/s1
InChIKeyPNXMWOHTAXWIEX-GCJKJVERSA-N
XLogP3.12
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91755098) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is Cc1ccncc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1.
What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PNXMWOHTAXWIEX-GCJKJVERSA-N. The full InChI is InChI=1S/C22H28N6O/c1-13-6-8-25-10-15(13)14-9-17-19(16(20(23)29)11-26-28(17)12-14)27-18-5-7-22(4,24)21(18,2)3/h6,8-12,18,27H,5,7,24H2,1-4H3,(H2,23,29)/t18-,22+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91755098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).