7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide

C22H21ClN6O2 — CID 71233805

IUPAC7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCOCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1
InChIInChI=1S/C22H21ClN6O2/c1-29(2)21(30)19-10-14-9-15(11-16(23)20(14)27-19)26-22-25-7-5-17(28-22)18-8-13(12-31-3)4-6-24-18/h4-11,27H,12H2,1-3H3,(H,25,26,28)
InChIKeyBGPTUSMZWDUIMJ-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.27
Rot. Bonds6

About 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide

7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 71233805) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide
PubChem CID71233805
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCOCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1
InChIInChI=1S/C22H21ClN6O2/c1-29(2)21(30)19-10-14-9-15(11-16(23)20(14)27-19)26-22-25-7-5-17(28-22)18-8-13(12-31-3)4-6-24-18/h4-11,27H,12H2,1-3H3,(H,25,26,28)
InChIKeyBGPTUSMZWDUIMJ-UHFFFAOYSA-N
XLogP4.27
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide (CID 71233805) is 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide is COCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1.
What is the InChIKey of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is BGPTUSMZWDUIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-29(2)21(30)19-10-14-9-15(11-16(23)20(14)27-19)26-22-25-7-5-17(28-22)18-8-13(12-31-3)4-6-24-18/h4-11,27H,12H2,1-3H3,(H,25,26,28).
What are the key properties of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide?
7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 71233805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).