(4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine

C9H19N5 — CID 73347459

IUPAC(4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine
SMILESCN1C[C@@H]2[C@@H](N)N=C(N)N[C@@H]2C1(C)C
InChIInChI=1S/C9H19N5/c1-9(2)6-5(4-14(9)3)7(10)13-8(11)12-6/h5-7H,4,10H2,1-3H3,(H3,11,12,13)/t5-,6-,7-/m0/s1
InChIKeyKDNBZCWCBFGCLL-ACZMJKKPSA-N
MW197.29 g/mol
LogP-1.10
Rot. Bonds

About (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine

(4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine (PubChem CID 73347459) has the molecular formula C9H19N5 and a molecular weight of 197.29 g/mol. Its IUPAC name is (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine
PubChem CID73347459
Molecular FormulaC9H19N5
Molecular Weight197.29 g/mol
Exact Mass197.16
IUPAC Name(4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine
SMILESCN1C[C@@H]2[C@@H](N)N=C(N)N[C@@H]2C1(C)C
InChIInChI=1S/C9H19N5/c1-9(2)6-5(4-14(9)3)7(10)13-8(11)12-6/h5-7H,4,10H2,1-3H3,(H3,11,12,13)/t5-,6-,7-/m0/s1
InChIKeyKDNBZCWCBFGCLL-ACZMJKKPSA-N
XLogP-1.10
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine (CID 73347459) is (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine is CN1C[C@@H]2[C@@H](N)N=C(N)N[C@@H]2C1(C)C.
What is the InChIKey of (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is KDNBZCWCBFGCLL-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H19N5/c1-9(2)6-5(4-14(9)3)7(10)13-8(11)12-6/h5-7H,4,10H2,1-3H3,(H3,11,12,13)/t5-,6-,7-/m0/s1.
What are the key properties of (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine?
(4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 197.29 g/mol, XLogP of -1.10, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-6,7,7-trimethyl-4,4a,5,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 73347459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).