2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide

C19H22ClN7O — CID 167024107

IUPAC2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide
SMILES[H]/N=C(\c1[nH]c2cc(C(=O)NC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C19H22ClN7O/c1-19(2,3)27-17-12(16(22)24-8-25-17)14(21)15-13(20)10-6-5-9(18(28)23-4)7-11(10)26-15/h5-8,21,26H,1-4H3,(H,23,28)(H3,22,24,25,27)/b21-14-
InChIKeyBWUVNFJHHVZSEW-STZFKDTASA-N
MW399.89 g/mol
LogP3.18
Rot. Bonds4

About 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide

2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide (PubChem CID 167024107) has the molecular formula C19H22ClN7O and a molecular weight of 399.89 g/mol. Its IUPAC name is 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide
PubChem CID167024107
Molecular FormulaC19H22ClN7O
Molecular Weight399.89 g/mol
Exact Mass399.16
IUPAC Name2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide
SMILES[H]/N=C(\c1[nH]c2cc(C(=O)NC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C19H22ClN7O/c1-19(2,3)27-17-12(16(22)24-8-25-17)14(21)15-13(20)10-6-5-9(18(28)23-4)7-11(10)26-15/h5-8,21,26H,1-4H3,(H,23,28)(H3,22,24,25,27)/b21-14-
InChIKeyBWUVNFJHHVZSEW-STZFKDTASA-N
XLogP3.18
TPSA132.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate
CID 167082486
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide
CID 176645169
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 176645174
4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 147808602
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
CID 138706188
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
4-N-tert-butyl-5-(2-naphthalen-1-ylethanimidoyl)pyrimidine-4,6-diamine
CID 143571535
N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide
CID 130350483
2-N-tert-butyl-3-(4-chlorobenzenecarboximidoyl)pyridine-2,4-diamine
CID 162218929
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dichloro-N-methyl-1H-indole-6-carboxamide
CID 138522531
N-methyl-4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 11380496
1,4-dichloro-N-methylphthalazine-6-carboxamide
CID 118460869

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide (CID 167024107) is 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide is [H]/N=C(\c1[nH]c2cc(C(=O)NC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C.
What is the InChIKey of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
The InChIKey is BWUVNFJHHVZSEW-STZFKDTASA-N. The full InChI is InChI=1S/C19H22ClN7O/c1-19(2,3)27-17-12(16(22)24-8-25-17)14(21)15-13(20)10-6-5-9(18(28)23-4)7-11(10)26-15/h5-8,21,26H,1-4H3,(H,23,28)(H3,22,24,25,27)/b21-14-.
What are the key properties of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide?
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide has a molecular weight of 399.89 g/mol, XLogP of 3.18, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide is sourced from PubChem (CID 167024107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).